| 苝四甲酸二酐PTCDA分子基态和激发态的密度泛函理论 |
| |
| 引用本文： | 吴德明,郭平,任兆玉.苝四甲酸二酐PTCDA分子基态和激发态的密度泛函理论[J].西北大学学报,2009,7(3):21-27. |
| |
| 作者姓名： | 吴德明 郭平 任兆玉 |
| |
| 作者单位： | 西北大学光子学与光子技术研究所,陕西西安710069 |
| |
| 摘 要： | 利用密度泛函理论研究了PTCDA分子，计算并讨论了PTCDA分子的稳定几何构型、电子结构与前线轨道能级、激发态能隙（HOMO-LOMOgap），并对于基态与激发态的能级做了一定的比较。结果表明，PTCDA是一种平面分子，其吸收光谱集中在紫外波段，HOMO、LUMO能隙约为2．5eV。
|
| 关 键 词： | PTCDA B3LYP 激发态 吸收光谱 |
DFT study on the ground state and excited state of PTCDA |
| |
| WU De-ming,GUO Ping,REN Zhao-yu.DFT study on the ground state and excited state of PTCDA[J].Journal of Northwest University(Natural Science Edition),2009,7(3):21-27. |
| |
| Authors: | WU De-ming GUO Ping REN Zhao-yu |
| |
| Institution: | ( Institute of Photonics ＆ Photon-Technology Northwest University, Shannxi, Xian, 710069) |
| |
| Abstract: | The geometry structure and the excited state of PTCDA was studied by density function theory（DFT）. The PTCDA＇s ground geometry structure electro-structure and excited energy HOMO-LUMO gap was calculated and discussd. Compared with the energy level of ground state and excited state, the result showed that PTCDA was a planar molecule and absorb spectrum was in the UV, and the HOMO-LUMO gap was 2.5eV. |
| |
| Keywords: | PTCDA B3LYP Excited-state absorb spectrum |
| 本文献已被 维普 等数据库收录！ |
